Local structure distortion and spin Hamiltonian parameters for Cr3+–VZn tetragonal defect centre in Cr3+ doped KZnF3 crystal

doi:10.1088/1674-1056/20/9/097601

中国物理B ›› 2011, Vol. 20 ›› Issue (9): 97601-097601.doi: 10.1088/1674-1056/20/9/097601

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Local structure distortion and spin Hamiltonian parameters for Cr³⁺–V_Zn tetragonal defect centre in Cr³⁺ doped KZnF₃ crystal

杨子元

Department of Physics and Information Technology, Baoji University of Arts and Science, Baoji 721007, China

收稿日期:2011-01-17 修回日期:2011-05-22 出版日期:2011-09-15 发布日期:2011-09-15

Local structure distortion and spin Hamiltonian parameters for Cr³⁺–V_Zn tetragonal defect centre in Cr³⁺ doped KZnF₃ crystal

Yang Zi-Yuan(杨子元)^†

Department of Physics and Information Technology, Baoji University of Arts and Science, Baoji 721007, China

Received:2011-01-17 Revised:2011-05-22 Online:2011-09-15 Published:2011-09-15

摘要/Abstract

摘要： The quantitative relationship between the spin Hamiltonian parameters (D, g_‖, Δg) and the crystal structure parameters for the Cr³⁺—V_Zn tetragonal defect centre in a Cr³⁺:KZnF₃ crystal is established by using the superposition model. On the above basis, the local structure distortion and the spin Hamiltonian parameter for the Cr³⁺—V_Zn tetragonal defect centre in the KZnF_3 crystal are systematically investigated using the complete diagonalization method. It is found that the V_Zn vacancy and the differences in mass, radius and charge between the Cr³⁺ and the Zn²⁺ ions induce the local lattice distortion of the Cr³⁺ centre ions in the KZnF₃ crystal. The local lattice distortion is shown to give rise to the tetragonal crystal field, which in turn results in the tetragonal zero-field splitting parameter D and the anisotropic g factor Δg. We find that the ligand F^- ion along [001] and the other five F^- ions move towards the central Cr³⁺ by distances of Δ₁ = 0.0121 nm and Δ₂ = 0.0026 nm, respectively. Our approach takes into account the spin—orbit interaction as well as the spin—spin, spin—other-orbit, and orbit—orbit interactions omitted in the previous studies. It is found that for the Cr³⁺ ions in the Cr³⁺:KZnF₃ crystal, although the spin—orbit mechanism is the most important one, the contribution to the spin Hamiltonian parameters from the other three mechanisms, including spin—spin, spin—other-orbit, and orbit—orbit magnetic interactions, is appreciable and should not be omitted, especially for the zero-field splitting (ZFS) parameter D.

Abstract: The quantitative relationship between the spin Hamiltonian parameters (D, g_‖, Δg) and the crystal structure parameters for the Cr³⁺—V_Zn tetragonal defect centre in a Cr³⁺:KZnF₃ crystal is established by using the superposition model. On the above basis, the local structure distortion and the spin Hamiltonian parameter for the Cr³⁺—V_Zn tetragonal defect centre in the KZnF_3 crystal are systematically investigated using the complete diagonalization method. It is found that the V_Zn vacancy and the differences in mass, radius and charge between the Cr³⁺ and the Zn²⁺ ions induce the local lattice distortion of the Cr³⁺ centre ions in the KZnF₃ crystal. The local lattice distortion is shown to give rise to the tetragonal crystal field, which in turn results in the tetragonal zero-field splitting parameter D and the anisotropic g factor Δg. We find that the ligand F^- ion along [001] and the other five F^- ions move towards the central Cr³⁺ by distances of Δ₁ = 0.0121 nm and Δ₂ = 0.0026 nm, respectively. Our approach takes into account the spin—orbit interaction as well as the spin—spin, spin—other-orbit, and orbit—orbit interactions omitted in the previous studies. It is found that for the Cr³⁺ ions in the Cr³⁺:KZnF₃ crystal, although the spin—orbit mechanism is the most important one, the contribution to the spin Hamiltonian parameters from the other three mechanisms, including spin—spin, spin—other-orbit, and orbit—orbit magnetic interactions, is appreciable and should not be omitted, especially for the zero-field splitting (ZFS) parameter D.

Key words: spin-Hamiltonian parameter, charge-compensation effect, local structural distortion, complete diagonalization method

中图分类号: (Iron group (3d) ions and impurities (Ti-Cu))

76.30.Fc

71.70.Ch (Crystal and ligand fields) 75.10.Dg (Crystal-field theory and spin Hamiltonians)

杨子元. Local structure distortion and spin Hamiltonian parameters for Cr³⁺–V_Zn tetragonal defect centre in Cr³⁺ doped KZnF₃ crystal[J]. 中国物理B, 2011, 20(9): 97601-097601.

Yang Zi-Yuan(杨子元) . Local structure distortion and spin Hamiltonian parameters for Cr³⁺–V_Zn tetragonal defect centre in Cr³⁺ doped KZnF₃ crystal[J]. Chin. Phys. B, 2011, 20(9): 97601-097601.

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Local structure distortion and spin Hamiltonian parameters for Cr³⁺–V_Zn tetragonal defect centre in Cr³⁺ doped KZnF₃ crystal

Local structure distortion and spin Hamiltonian parameters for Cr³⁺–V_Zn tetragonal defect centre in Cr³⁺ doped KZnF₃ crystal

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